MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03836531

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)c1ccc(OCC)cc1)C(O)=O

InChI:

InChI=1/C17H15ClN2O4S/c1-2-24-12-6-3-10(4-7-12)15(21)20-17(25)19-14-9-11(16(22)23)5-8-13(14)18/h3-9H,2H2,1H3,(H,22,23)(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.897 kcal/mol

Physical Properties
Molecular Weight: 378.836 g/mol	logS: -5.89964	SlogP: 3.5637	Reactive groups: 0

Topological Properties
Globularity: 0.0162709	Sterimol/B1: 2.60771	Sterimol/B2: 3.43469	Sterimol/B3: 4.90458
Sterimol/B4: 4.90801	Sterimol/L: 19.8295

Surface and Volume Properties
Accessible surface: 617.705	Positive charged surface: 322.224	Negative charged surface: 295.481	Volume: 324
Hydrophobic surface: 393.455	Hydrophilic surface: 224.25

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03836532
PUBCHEM-ZINC06656766